1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-(2-methoxyethyl)urea

C17H23N3O2 — CID 71792829

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCC#CCN1CCc2ccccc2C1
InChIInChI=1S/C17H23N3O2/c1-22-13-10-19-17(21)18-9-4-5-11-20-12-8-15-6-2-3-7-16(15)14-20/h2-3,6-7H,8-14H2,1H3,(H2,18,19,21)
InChIKeyGPSLLKSHTOCVCX-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.99
Rot. Bonds5

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-(2-methoxyethyl)urea

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-(2-methoxyethyl)urea (PubChem CID 71792829) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-(2-methoxyethyl)urea
PubChem CID71792829
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCC#CCN1CCc2ccccc2C1
InChIInChI=1S/C17H23N3O2/c1-22-13-10-19-17(21)18-9-4-5-11-20-12-8-15-6-2-3-7-16(15)14-20/h2-3,6-7H,8-14H2,1H3,(H2,18,19,21)
InChIKeyGPSLLKSHTOCVCX-UHFFFAOYSA-N
XLogP0.99
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-(2-methoxyethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-(2-methoxyethyl)urea (CID 71792829) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-(2-methoxyethyl)urea is COCCNC(=O)NCC#CCN1CCc2ccccc2C1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-(2-methoxyethyl)urea?
The InChIKey is GPSLLKSHTOCVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-22-13-10-19-17(21)18-9-4-5-11-20-12-8-15-6-2-3-7-16(15)14-20/h2-3,6-7H,8-14H2,1H3,(H2,18,19,21).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-(2-methoxyethyl)urea?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-(2-methoxyethyl)urea has a molecular weight of 301.39 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 71792829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).